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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef INTEGRATE_CLASS
IntegrateStyle(verlet,Verlet)
#else
#ifndef LMP_VERLET_H
#define LMP_VERLET_H
#include "integrate.h"
namespace LAMMPS_NS {
class Verlet : public Integrate {
public:
Verlet(class LAMMPS *, int, char **);
virtual ~Verlet() {}
virtual void init();
virtual void setup();
virtual void setup_minimal(int);
virtual void run(int);
void cleanup();
protected:
int triclinic; // 0 if domain is orthog, 1 if triclinic
int torqueflag,erforceflag;
int e_flag,rho_flag;
void force_clear();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: No fixes defined, atoms won't move
If you are not using a fix like nve, nvt, npt then atom velocities and
coordinates will not be updated during timestepping.
*/
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